18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid

C51H66N4O16 — CID 163091211

IUPAC18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid
SMILESCCc1cccc(CCOc2c(O)c(OC)c3c(c2O)C(=O)OC(O)C2(CC3)OC3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4CC(C#CCC(O)(C3O)C2O)C(CC(C)C)C(C)N5)c1
InChIInChI=1S/C51H66N4O16/c1-6-28-11-9-12-29(22-28)15-20-67-42-38(57)36-31(41(66-5)39(42)58)14-17-51(48(64)70-45(36)62)47(63)50(65)16-10-13-30-23-33-37(55-27(4)32(30)21-26(2)3)34(44(60)61)24-35(40(33)69-46(71-51)43(50)59)68-25-54-49(52)53-18-7-8-19-56/h9,11-12,22,24,26-27,30,32,43,46-48,55-59,63-65H,6-8,14-21,23,25H2,1-5H3,(H,60,61)(H3,52,53,54)
InChIKeyPEODKDHBWCOCEB-UHFFFAOYSA-N
MW991.10 g/mol
LogP3.09
Rot. Bonds16

About 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid

18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid (PubChem CID 163091211) has the molecular formula C51H66N4O16 and a molecular weight of 991.10 g/mol. Its IUPAC name is 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid.

Molecular Properties

Compound Name18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid
PubChem CID163091211
Molecular FormulaC51H66N4O16
Molecular Weight991.10 g/mol
Exact Mass990.45
IUPAC Name18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid
SMILESCCc1cccc(CCOc2c(O)c(OC)c3c(c2O)C(=O)OC(O)C2(CC3)OC3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4CC(C#CCC(O)(C3O)C2O)C(CC(C)C)C(C)N5)c1
InChIInChI=1S/C51H66N4O16/c1-6-28-11-9-12-29(22-28)15-20-67-42-38(57)36-31(41(66-5)39(42)58)14-17-51(48(64)70-45(36)62)47(63)50(65)16-10-13-30-23-33-37(55-27(4)32(30)21-26(2)3)34(44(60)61)24-35(40(33)69-46(71-51)43(50)59)68-25-54-49(52)53-18-7-8-19-56/h9,11-12,22,24,26-27,30,32,43,46-48,55-59,63-65H,6-8,14-21,23,25H2,1-5H3,(H,60,61)(H3,52,53,54)
InChIKeyPEODKDHBWCOCEB-UHFFFAOYSA-N
XLogP3.09
TPSA313.80 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.10
LogP ≤ 53.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
The IUPAC name of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid (CID 163091211) is 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid.
What is the SMILES notation for 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
The canonical SMILES for 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid is CCc1cccc(CCOc2c(O)c(OC)c3c(c2O)C(=O)OC(O)C2(CC3)OC3Oc4c(OCN=C(N)NCCCCO)cc(C(=O)O)c5c4CC(C#CCC(O)(C3O)C2O)C(CC(C)C)C(C)N5)c1.
What is the InChIKey of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
The InChIKey is PEODKDHBWCOCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N4O16/c1-6-28-11-9-12-29(22-28)15-20-67-42-38(57)36-31(41(66-5)39(42)58)14-17-51(48(64)70-45(36)62)47(63)50(65)16-10-13-30-23-33-37(55-27(4)32(30)21-26(2)3)34(44(60)61)24-35(40(33)69-46(71-51)43(50)59)68-25-54-49(52)53-18-7-8-19-56/h9,11-12,22,24,26-27,30,32,43,46-48,55-59,63-65H,6-8,14-21,23,25H2,1-5H3,(H,60,61)(H3,52,53,54).
What are the key properties of 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid?
18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid has a molecular weight of 991.10 g/mol, XLogP of 3.09, 16 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-9'-[2-(3-ethylphenyl)ethoxy]-3',6,7,8',10',21-hexahydroxy-7'-methoxy-13-methyl-12-(2-methylpropyl)-1'-oxospiro[2,4-dioxa-14-azatetracyclo[9.7.2.13,7.015,19]henicosa-1(18),15(19),16-trien-9-yne-5,4'-5,6-dihydro-3H-2-benzoxocine]-16-carboxylic acid is sourced from PubChem (CID 163091211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).